#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:36:46 +0100 (jue 04 de feb de 2016) $
#$Revision: 175972 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223520
loop_
_publ_author_name
'Griffiths, Kieran'
'Dokorou, Vassiliki N.'
'Spencer, John'
'Abdul-Sada, Alaa'
'Vargas, Alfredo'
'Kostakis, George E.'
_publ_section_title
;
 Isoskeletal Schiff base polynuclear coordination clusters: synthetic and
 theoretical aspects
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              704
_journal_paper_doi               10.1039/C5CE02109J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C110 H118 Dy2 N10 Ni2 O18, 4(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C122 H146 Cl2 Dy2 N14 Ni2 O30'
_chemical_formula_weight         2801.84
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.291(8)
_cell_angle_beta                 106.198(7)
_cell_angle_gamma                105.143(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5403(7)
_cell_length_b                   14.7915(10)
_cell_length_c                   18.880(2)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.6500
_cell_measurement_theta_min      2.6630
_cell_volume                     3124.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
  1 omega  -44.00   52.00   1.0000   14.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.0128   38.0000   90.0000 96

  2 omega    8.00   60.00   1.0000   14.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3253  -99.0000  120.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0367260000
_diffrn_orient_matrix_UB_12      0.0488734000
_diffrn_orient_matrix_UB_13      0.0185765000
_diffrn_orient_matrix_UB_21      -0.0048156000
_diffrn_orient_matrix_UB_22      0.0092625000
_diffrn_orient_matrix_UB_23      -0.0361627000
_diffrn_orient_matrix_UB_31      -0.0501744000
_diffrn_orient_matrix_UB_32      0.0137674000
_diffrn_orient_matrix_UB_33      -0.0002509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9418
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.037
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6754
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02109j2.cif
_cod_data_source_block           7_CCDC_1406223
_cod_depositor_comments
'Adding full bibliography for 7223506--7223525.cif.'
_cod_database_code               7223520
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         Ni2Dy2C124H130N10O40
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 56.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10 = C32-C33A
 1.29 with sigma of 0.02
 C32-C33
 1.29 with sigma of 0.02
 C33A-C32A
 1.29 with sigma of 0.02
 C33-C32
 1.29 with sigma of 0.02
 C8-C9 = C31A-C32A
 1.49 with sigma of 0.02
 C31-C32
 1.49 with sigma of 0.02
 C31A-C27
 1.49 with sigma of 0.02
 C31-C27
 1.49 with sigma of 0.02
 C31A-C27
 1.53 with sigma of 0.02
 C31-C27
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C33, C33A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32A, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31A, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C31A, C32, C32A, C33A, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C33 \\sim C33A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C32A \\sim C32: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C31A \\sim C31: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33A \\sim C33: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uiso(C33) = Uiso(C33A)
Uiso(C32A) = Uiso(C32)
Uiso(C31) = Uiso(C31A)
Uiso(C31) = Uiso(C31A) = Uiso(C32) = Uiso(C32A) = Uiso(C33A) = Uiso(C33)
5. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C33A(0.5) H33C(0.5) H33D(0.5) C32A(0.5) H32A(0.5) C31A(0.5)
 H31C(0.5) H31D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B), C31A(H31C,H31D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C32(H32), C34(H34),
  C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C50(H50), C53(H53), C56(H56), C59(H59), C32A(H32A)
6.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C33(H33A,H33B), C33A(H33C,H33D)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.18632(2) 0.66304(2) 0.64420(2) 0.02359(12) Uani 1 1 d . . . . .
Ni1 Ni 0.07771(5) 0.43256(5) 0.51349(5) 0.0208(2) Uani 1 1 d . . . . .
O1 O 0.3215(3) 0.7407(3) 0.5759(3) 0.0270(12) Uani 1 1 d . . . . .
O2 O 0.2181(3) 0.5574(3) 0.5539(3) 0.0258(12) Uani 1 1 d . . . . .
O3 O 0.0558(3) 0.6982(2) 0.5437(3) 0.0246(11) Uani 1 1 d . . . . .
O4 O 0.3518(4) 0.9969(3) 0.7531(4) 0.0444(16) Uani 1 1 d . . . . .
O5 O 0.2330(3) 0.8106(3) 0.7126(3) 0.0298(12) Uani 1 1 d . . . . .
O6 O 0.0140(3) 0.5203(2) 0.5780(3) 0.0223(11) Uani 1 1 d . . . . .
O7 O 0.3879(4) 0.6930(3) 0.7165(3) 0.0431(15) Uani 1 1 d . . . . .
O8 O 0.1995(3) 0.5674(3) 0.7338(3) 0.0334(12) Uani 1 1 d . . . . .
O9 O 0.1270(3) 0.3698(3) 0.6004(3) 0.0302(12) Uani 1 1 d . . . . .
O10 O 0.3589(6) 0.9216(6) 1.0999(6) 0.090(3) Uani 1 1 d . . . . .
O11 O -0.1099(5) 0.7430(5) 0.8643(5) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.1671(3) 0.3678(3) 0.4607(3) 0.0219(13) Uani 1 1 d . . . . .
N2 N 0.0287(4) 0.6628(3) 0.6975(3) 0.0282(15) Uani 1 1 d . . . . .
N3 N 0.5799(5) 0.7722(4) 0.7807(5) 0.059(2) Uani 1 1 d . . . . .
N4 N 0.2221(5) 0.5238(4) 0.8446(4) 0.0437(18) Uani 1 1 d . . . . .
N5 N 0.2488(4) 0.3379(4) 0.6982(4) 0.0418(18) Uani 1 1 d . . . . .
N6 N 0.3550(6) 0.9086(6) 0.9766(6) 0.068(3) Uani 1 1 d . . . . .
N7 N -0.0236(5) 0.6912(5) 0.9643(5) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.3892(5) 0.8435(4) 0.6013(5) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.3618 0.8771 0.6386 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.3791 0.8708 0.5572 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.4726 0.8521 0.6253 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.3581(4) 0.6802(4) 0.5324(4) 0.0246(17) Uani 1 1 d . . . . .
C3 C 0.4399(4) 0.7097(4) 0.4976(4) 0.0275(17) Uani 1 1 d . . . . .
H3 H 0.4790 0.7772 0.5068 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4656(4) 0.6436(4) 0.4503(5) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.4054(5) 0.5442(4) 0.4348(5) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.4212 0.4980 0.4009 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3213(4) 0.5120(4) 0.4694(4) 0.0244(17) Uani 1 1 d . . . . .
C7 C 0.2969(4) 0.5794(4) 0.5190(4) 0.0240(17) Uani 1 1 d . . . . .
C8 C 0.5516(5) 0.6754(4) 0.4095(5) 0.0340(19) Uani 1 1 d D . . . .
H8A H 0.6327 0.6925 0.4456 0.041 Uiso 1 1 calc R . . . .
H8B H 0.5389 0.6201 0.3663 0.041 Uiso 1 1 calc R . . . .
C9 C 0.5398(5) 0.7610(5) 0.3794(5) 0.037(2) Uani 1 1 d D . . . .
H9 H 0.4700 0.7505 0.3380 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6155(7) 0.8472(5) 0.4043(6) 0.059(3) Uani 1 1 d D . . . .
H10A H 0.6866 0.8612 0.4455 0.071 Uiso 1 1 calc R . . . .
H10B H 0.6003 0.8969 0.3815 0.071 Uiso 1 1 calc R . . . .
C11 C 0.2600(4) 0.4077(4) 0.4464(4) 0.0257(17) Uani 1 1 d . . . . .
H11 H 0.2906 0.3666 0.4192 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1120(4) 0.2650(4) 0.4404(4) 0.0254(17) Uani 1 1 d . . . . .
C13 C 0.1655(5) 0.1963(4) 0.4228(4) 0.0266(17) Uani 1 1 d . . . . .
H13 H 0.2423 0.2176 0.4201 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1091(5) 0.0986(4) 0.4093(4) 0.0270(17) Uani 1 1 d . . . . .
C15 C -0.0050(5) 0.0693(4) 0.4114(4) 0.0337(19) Uani 1 1 d . . . . .
H15 H -0.0454 0.0020 0.4019 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0602(5) 0.1354(4) 0.4270(4) 0.0307(18) Uani 1 1 d . . . . .
H16 H -0.1381 0.1132 0.4277 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0028(4) 0.2356(4) 0.4418(4) 0.0249(17) Uani 1 1 d . . . . .
C18 C 0.1693(5) 0.0276(4) 0.3929(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.2468(6) 0.0428(5) 0.3536(6) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.2583 0.0973 0.3331 0.059 Uiso 1 1 calc R . . . .
C20 C 0.3088(6) -0.0219(5) 0.3437(8) 0.074(4) Uani 1 1 d . . . . .
H20 H 0.3632 -0.0102 0.3173 0.089 Uiso 1 1 calc R . . . .
C21 C 0.2921(7) -0.1014(5) 0.3715(8) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.3336 -0.1454 0.3638 0.091 Uiso 1 1 calc R . . . .
C22 C 0.2144(6) -0.1172(5) 0.4107(6) 0.055(3) Uani 1 1 d . . . . .
H22 H 0.2029 -0.1724 0.4304 0.066 Uiso 1 1 calc R . . . .
C23 C 0.1526(5) -0.0535(4) 0.4219(5) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.0993 -0.0652 0.4491 0.051 Uiso 1 1 calc R . . . .
C24 C 0.4174(6) 1.0975(5) 0.7777(6) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.3714 1.1328 0.7504 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.4910 1.1074 0.7668 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.4353 1.1217 0.8329 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.2447(5) 0.9722(4) 0.7639(5) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.1937(6) 1.0358(4) 0.7909(5) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.2341 1.1037 0.8038 0.048 Uiso 1 1 calc R . . . .
C27 C 0.0847(6) 1.0046(5) 0.8001(5) 0.042(2) Uani 1 1 d D . . . .
C28 C 0.0280(6) 0.9063(5) 0.7812(5) 0.041(2) Uani 1 1 d . . . . .
H28 H -0.0454 0.8840 0.7885 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0735(5) 0.8375(4) 0.7517(4) 0.0301(18) Uani 1 1 d . . . . .
C30 C 0.1833(5) 0.8699(4) 0.7422(4) 0.0311(18) Uani 1 1 d . . . . .
C31_a C 0.030(3) 1.079(2) 0.8244(17) 0.073(2) Uiso 0.5 1 d D U P A 1
H31A_a H 0.0847 1.1450 0.8339 0.087 Uiso 0.5 1 calc R . P A 1
H31B_a H -0.0431 1.0701 0.7821 0.087 Uiso 0.5 1 calc R . P A 1
C32_a C 0.0013(15) 1.0707(17) 0.8934(12) 0.073(2) Uiso 0.5 1 d D U P A 1
H32_a H 0.0594 1.0664 0.9362 0.087 Uiso 0.5 1 calc R . P A 1
C33_a C -0.1012(13) 1.0692(13) 0.8985(14) 0.073(2) Uiso 0.5 1 d D U P A 1
H33A_a H -0.1605 1.0734 0.8563 0.087 Uiso 0.5 1 calc R . P A 1
H33B_a H -0.1163 1.0638 0.9445 0.087 Uiso 0.5 1 calc R . P A 1
C34 C 0.0046(5) 0.7359(4) 0.7310(4) 0.0316(19) Uani 1 1 d . . . . .
H34 H -0.0655 0.7208 0.7430 0.038 Uiso 1 1 calc R . . . .
C35 C -0.0454(4) 0.5650(4) 0.6852(4) 0.0257(18) Uani 1 1 d . . . . .
C36 C -0.1062(4) 0.5402(4) 0.7354(4) 0.0232(16) Uani 1 1 d . . . . .
H36 H -0.1045 0.5896 0.7759 0.028 Uiso 1 1 calc R . . . .
C37 C -0.1685(4) 0.4434(4) 0.7254(4) 0.0250(17) Uani 1 1 d . . . . .
C38 C -0.1701(4) 0.3740(4) 0.6650(4) 0.0270(18) Uani 1 1 d . . . . .
H38 H -0.2142 0.3079 0.6569 0.032 Uiso 1 1 calc R . . . .
C39 C -0.1092(4) 0.3974(4) 0.6155(4) 0.0249(17) Uani 1 1 d . . . . .
H39 H -0.1112 0.3476 0.5751 0.030 Uiso 1 1 calc R . . . .
C40 C -0.0456(4) 0.4943(4) 0.6256(4) 0.0219(17) Uani 1 1 d . . . . .
C41 C -0.2301(5) 0.4147(4) 0.7781(4) 0.0320(18) Uani 1 1 d . . . . .
C42 C -0.2827(5) 0.4732(5) 0.8120(5) 0.044(2) Uani 1 1 d . . . . .
H42 H -0.2775 0.5346 0.8020 0.053 Uiso 1 1 calc R . . . .
C43 C -0.3427(6) 0.4442(6) 0.8601(6) 0.056(3) Uani 1 1 d . . . . .
H43 H -0.3776 0.4857 0.8827 0.067 Uiso 1 1 calc R . . . .
C44 C -0.3515(6) 0.3546(6) 0.8751(5) 0.054(3) Uani 1 1 d . . . . .
H44 H -0.3940 0.3339 0.9070 0.064 Uiso 1 1 calc R . . . .
C45 C -0.2981(6) 0.2956(6) 0.8433(5) 0.045(2) Uani 1 1 d . . . . .
H45 H -0.3031 0.2346 0.8543 0.054 Uiso 1 1 calc R . . . .
C46 C -0.2370(5) 0.3248(5) 0.7954(5) 0.038(2) Uani 1 1 d . . . . .
H46 H -0.2000 0.2840 0.7742 0.045 Uiso 1 1 calc R . . . .
C47 C 0.4678(6) 0.7664(6) 0.7550(5) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.4492 0.8241 0.7678 0.052 Uiso 1 1 calc R . . . .
C49 C 0.6731(6) 0.8561(6) 0.8260(7) 0.068(3) Uani 1 1 d . . . . .
H49A H 0.6437 0.9111 0.8332 0.102 Uiso 1 1 calc GR . . . .
H49B H 0.7315 0.8698 0.8006 0.102 Uiso 1 1 calc GR . . . .
H49C H 0.7096 0.8465 0.8759 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.2519(5) 0.5795(5) 0.8018(5) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.3210 0.6347 0.8260 0.046 Uiso 1 1 calc R . . . .
C51 C 0.1169(6) 0.4389(5) 0.8128(5) 0.046(2) Uani 1 1 d . . . . .
H51A H 0.0625 0.4461 0.8403 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.1380 0.3806 0.8184 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.0790 0.4325 0.7584 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.2907(8) 0.5454(7) 0.9259(6) 0.083(4) Uani 1 1 d . . . . .
H52A H 0.3564 0.6062 0.9409 0.124 Uiso 1 1 calc GR . . . .
H52B H 0.3214 0.4923 0.9346 0.124 Uiso 1 1 calc GR . . . .
H52C H 0.2403 0.5521 0.9565 0.124 Uiso 1 1 calc GR . . . .
C53 C 0.2239(5) 0.3926(4) 0.6516(4) 0.0325(18) Uani 1 1 d . . . . .
H53 H 0.2827 0.4518 0.6577 0.039 Uiso 1 1 calc R . . . .
C54 C 0.3604(6) 0.3679(6) 0.7599(5) 0.059(3) Uani 1 1 d . . . . .
H54A H 0.4042 0.3241 0.7495 0.089 Uiso 1 1 calc GR . . . .
H54B H 0.3464 0.3653 0.8082 0.089 Uiso 1 1 calc GR . . . .
H54C H 0.4060 0.4346 0.7639 0.089 Uiso 1 1 calc GR . . . .
C55 C 0.1642(7) 0.2437(5) 0.6869(6) 0.068(3) Uani 1 1 d . . . . .
H55A H 0.0894 0.2363 0.6482 0.101 Uiso 1 1 calc GR . . . .
H55B H 0.1520 0.2390 0.7353 0.101 Uiso 1 1 calc GR . . . .
H55C H 0.1941 0.1921 0.6694 0.101 Uiso 1 1 calc GR . . . .
C56 C 0.3819(8) 0.8867(7) 1.0444(7) 0.067(3) Uani 1 1 d . . . . .
H56 H 0.4218 0.8405 1.0495 0.080 Uiso 1 1 calc R . . . .
C57 C 0.2958(9) 0.9795(8) 0.9659(8) 0.089(4) Uani 1 1 d . . . . .
H57A H 0.2605 0.9892 1.0057 0.134 Uiso 1 1 calc GR . . . .
H57B H 0.2340 0.9560 0.9154 0.134 Uiso 1 1 calc GR . . . .
H57C H 0.3526 1.0414 0.9695 0.134 Uiso 1 1 calc GR . . . .
C58 C 0.3869(11) 0.8632(9) 0.9147(9) 0.106(5) Uani 1 1 d . . . . .
H58A H 0.4414 0.8292 0.9342 0.159 Uiso 1 1 calc GR . . . .
H58B H 0.4249 0.9132 0.8935 0.159 Uiso 1 1 calc GR . . . .
H58C H 0.3160 0.8165 0.8744 0.159 Uiso 1 1 calc GR . . . .
C59 C -0.1090(7) 0.7150(6) 0.9235(7) 0.065(3) Uani 1 1 d . . . . .
H59 H -0.1751 0.7109 0.9395 0.078 Uiso 1 1 calc R . . . .
C60 C 0.0839(8) 0.7068(10) 0.9470(10) 0.129(6) Uani 1 1 d . . . . .
H60A H 0.0711 0.7201 0.8968 0.194 Uiso 1 1 calc GR . . . .
H60B H 0.1073 0.6485 0.9461 0.194 Uiso 1 1 calc GR . . . .
H60C H 0.1462 0.7624 0.9863 0.194 Uiso 1 1 calc GR . . . .
C61 C -0.0310(10) 0.6543(12) 1.0268(11) 0.152(8) Uani 1 1 d . . . . .
H61A H -0.1082 0.6481 1.0317 0.229 Uiso 1 1 calc GR . . . .
H61B H 0.0308 0.6988 1.0737 0.229 Uiso 1 1 calc GR . . . .
H61C H -0.0206 0.5903 1.0187 0.229 Uiso 1 1 calc GR . . . .
C33A_b C -0.0574(15) 1.0625(13) 0.9382(12) 0.073(2) Uiso 0.5 1 d D U P A 2
H33C_b H -0.1330 1.0526 0.9031 0.087 Uiso 0.5 1 calc R . P A 2
H33D_b H -0.0476 1.0628 0.9900 0.087 Uiso 0.5 1 calc R . P A 2
C32A_b C 0.0352(15) 1.0759(17) 0.9148(13) 0.073(2) Uiso 0.5 1 d D U P A 2
H32A_b H 0.1089 1.0855 0.9520 0.087 Uiso 0.5 1 calc R . P A 2
C31A_b C 0.034(3) 1.077(2) 0.8356(16) 0.073(2) Uiso 0.5 1 d D U P A 2
H31C_b H 0.0799 1.1436 0.8370 0.087 Uiso 0.5 1 calc R . P A 2
H31D_b H -0.0479 1.0632 0.8021 0.087 Uiso 0.5 1 calc R . P A 2
Cl1 Cl 0.6307(2) 0.7094(2) 1.0150(2) 0.0781(10) Uani 1 1 d . . . . .
O12 O 0.7204(9) 0.6966(8) 1.0718(10) 0.202(8) Uani 1 1 d . . . . .
C48 C 0.6083(8) 0.6861(7) 0.7645(10) 0.140(8) Uani 1 1 d . . . . .
H48A H 0.6467 0.6731 0.8126 0.210 Uiso 1 1 calc GR . . . .
H48B H 0.6618 0.6941 0.7351 0.210 Uiso 1 1 calc GR . . . .
H48C H 0.5363 0.6314 0.7345 0.210 Uiso 1 1 calc GR . . . .
O13 O 0.5465(8) 0.7390(7) 1.0360(9) 0.170(7) Uani 1 1 d . . . . .
O14 O 0.6981(11) 0.7973(8) 1.0042(9) 0.182(6) Uani 1 1 d . . . . .
O15 O 0.5899(10) 0.6319(9) 0.9587(14) 0.332(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Dy1 O1 63.90(12) . .
O2 Dy1 O3 88.86(14) . .
O2 Dy1 O6 68.59(13) . .
O2 Dy1 O7 84.36(17) . .
O2 Dy1 O8 94.82(15) . .
O2 Dy1 N2 136.38(15) . .
O3 Dy1 O1 77.21(12) . .
O3 Dy1 O6 70.78(11) . .
O3 Dy1 O7 145.41(14) . .
O3 Dy1 O8 144.67(12) . .
O3 Dy1 N2 80.99(15) . .
O5 Dy1 O1 84.51(16) . .
O5 Dy1 O2 148.01(14) . .
O5 Dy1 O3 88.86(14) . .
O5 Dy1 O6 139.41(14) . .
O5 Dy1 O7 79.62(15) . .
O5 Dy1 O8 105.19(17) . .
O5 Dy1 N2 74.51(16) . .
O6 Dy1 O1 122.21(15) . .
O6 Dy1 N2 68.00(16) . .
O7 Dy1 O1 69.35(15) . .
O7 Dy1 O6 135.69(12) . .
O7 Dy1 N2 125.72(19) . .
O8 Dy1 O1 135.34(12) . .
O8 Dy1 O6 77.95(13) . .
O8 Dy1 O7 69.84(14) . .
O8 Dy1 N2 72.21(13) . .
N2 Dy1 O1 149.91(12) . .
O2 Ni1 O3 170.14(19) . 2_566
O2 Ni1 O6 93.36(13) . 2_566
O2 Ni1 O6 80.47(16) . .
O2 Ni1 O9 98.20(15) . .
O3 Ni1 O6 107.96(14) 2_566 .
O3 Ni1 O6 82.78(13) 2_566 2_566
O6 Ni1 O6 83.40(18) . 2_566
O9 Ni1 O3 86.85(15) . 2_566
O9 Ni1 O6 91.68(17) . .
O9 Ni1 O6 166.53(14) . 2_566
N1 Ni1 O2 89.23(18) . .
N1 Ni1 O3 82.46(17) . 2_566
N1 Ni1 O6 169.54(16) . .
N1 Ni1 O6 99.13(18) . 2_566
N1 Ni1 O9 87.97(18) . .
C1 O1 Dy1 122.0(4) . .
C2 O1 Dy1 117.0(3) . .
C2 O1 C1 117.7(4) . .
Ni1 O2 Dy1 107.86(17) . .
C7 O2 Dy1 126.8(3) . .
C7 O2 Ni1 123.4(4) . .
Ni1 O3 Dy1 104.82(12) 2_566 .
C17 O3 Dy1 121.5(4) 2_566 .
C17 O3 Ni1 106.1(3) 2_566 2_566
C25 O4 C24 115.8(6) . .
C30 O5 Dy1 140.0(4) . .
Ni1 O6 Dy1 101.91(13) . .
Ni1 O6 Dy1 101.11(11) 2_566 .
Ni1 O6 Ni1 96.60(18) . 2_566
C40 O6 Dy1 111.5(4) . .
C40 O6 Ni1 126.7(3) . .
C40 O6 Ni1 115.3(3) . 2_566
C47 O7 Dy1 132.7(4) . .
C50 O8 Dy1 137.7(4) . .
C53 O9 Ni1 129.0(3) . .
C11 N1 Ni1 128.3(4) . .
C11 N1 C12 122.7(5) . .
C12 N1 Ni1 109.0(3) . .
C34 N2 Dy1 129.4(4) . .
C34 N2 C35 119.9(5) . .
C35 N2 Dy1 110.8(4) . .
C47 N3 C49 125.3(7) . .
C47 N3 C48 118.3(7) . .
C49 N3 C48 116.4(6) . .
C50 N4 C51 120.6(7) . .
C50 N4 C52 122.0(7) . .
C51 N4 C52 117.4(6) . .
C53 N5 C54 122.0(6) . .
C53 N5 C55 120.0(6) . .
C54 N5 C55 117.9(5) . .
C56 N6 C57 119.9(11) . .
C56 N6 C58 120.7(8) . .
C57 N6 C58 119.5(9) . .
C59 N7 C60 119.4(9) . .
C59 N7 C61 121.8(9) . .
C61 N7 C60 118.7(8) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.2(5) . .
O1 C2 C7 114.0(5) . .
C3 C2 C7 120.6(6) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(5) . .
C4 C3 H3 119.3 . .
C3 C4 C5 119.3(6) . .
C3 C4 C8 121.7(5) . .
C5 C4 C8 118.9(6) . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.5(6) . .
C6 C5 H5 119.7 . .
C5 C6 C11 115.8(6) . .
C7 C6 C5 120.2(5) . .
C7 C6 C11 123.9(5) . .
O2 C7 C2 116.7(6) . .
O2 C7 C6 125.3(5) . .
C6 C7 C2 118.0(5) . .
C4 C8 H8A 108.9 . .
C4 C8 H8B 108.9 . .
H8A C8 H8B 107.8 . .
C9 C8 C4 113.2(5) . .
C9 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C8 C9 H9 117.0 . .
C10 C9 C8 126.0(7) . .
C10 C9 H9 117.0 . .
C9 C10 H10A 120.0 . .
C9 C10 H10B 120.0 . .
H10A C10 H10B 120.0 . .
N1 C11 C6 124.1(6) . .
N1 C11 H11 118.0 . .
C6 C11 H11 118.0 . .
C13 C12 N1 124.9(5) . .
C13 C12 C17 120.7(5) . .
C17 C12 N1 114.4(5) . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.1(5) . .
C14 C13 H13 119.4 . .
C13 C14 C15 118.2(5) . .
C13 C14 C18 120.0(5) . .
C15 C14 C18 121.9(5) . .
C14 C15 H15 119.2 . .
C16 C15 C14 121.6(5) . .
C16 C15 H15 119.2 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.7(5) . .
C17 C16 H16 119.6 . .
O3 C17 C12 120.6(4) 2_566 .
O3 C17 C16 121.7(5) 2_566 .
C12 C17 C16 117.6(5) . .
C19 C18 C14 121.5(5) . .
C19 C18 C23 119.1(6) . .
C23 C18 C14 119.4(7) . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(7) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.8(9) . .
C21 C20 H20 119.6 . .
C20 C21 H21 120.3 . .
C20 C21 C22 119.4(7) . .
C22 C21 H21 120.3 . .
C21 C22 H22 119.5 . .
C21 C22 C23 120.9(7) . .
C23 C22 H22 119.5 . .
C18 C23 H23 120.2 . .
C22 C23 C18 119.6(8) . .
C22 C23 H23 120.2 . .
O4 C24 H24A 109.5 . .
O4 C24 H24B 109.5 . .
O4 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O4 C25 C30 114.4(6) . .
C26 C25 O4 126.2(5) . .
C26 C25 C30 119.4(6) . .
C25 C26 H26 118.8 . .
C25 C26 C27 122.5(6) . .
C27 C26 H26 118.8 . .
C26 C27 C31_a 119.5(15) . .
C26 C27 C31A_b 121.1(16) . .
C28 C27 C26 117.8(6) . .
C28 C27 C31_a 122.6(16) . .
C28 C27 C31A_b 121.0(15) . .
C27 C28 H28 118.6 . .
C27 C28 C29 122.8(6) . .
C29 C28 H28 118.6 . .
C28 C29 C30 118.9(5) . .
C28 C29 C34 118.3(6) . .
C30 C29 C34 122.7(6) . .
O5 C30 C25 117.7(6) . .
O5 C30 C29 123.7(5) . .
C29 C30 C25 118.6(6) . .
C27 C31_a H31A_a 109.1 . .
C27 C31_a H31B_a 109.1 . .
H31A_a C31_a H31B_a 107.9 . .
C32_a C31_a C27 112.4(15) . .
C32_a C31_a H31A_a 109.1 . .
C32_a C31_a H31B_a 109.1 . .
C31_a C32_a H32_a 118.7 . .
C33_a C32_a C31_a 123(2) . .
C33_a C32_a H32_a 118.7 . .
C32_a C33_a H33A_a 120.0 . .
C32_a C33_a H33B_a 120.0 . .
H33A_a C33_a H33B_a 120.0 . .
N2 C34 C29 126.7(6) . .
N2 C34 H34 116.6 . .
C29 C34 H34 116.6 . .
C36 C35 N2 121.7(7) . .
C40 C35 N2 116.6(5) . .
C40 C35 C36 121.5(5) . .
C35 C36 H36 120.1 . .
C37 C36 C35 119.9(7) . .
C37 C36 H36 120.1 . .
C36 C37 C41 121.3(7) . .
C38 C37 C36 118.2(5) . .
C38 C37 C41 120.6(5) . .
C37 C38 H38 118.7 . .
C37 C38 C39 122.6(5) . .
C39 C38 H38 118.7 . .
C38 C39 H39 120.2 . .
C40 C39 C38 119.6(7) . .
C40 C39 H39 120.2 . .
O6 C40 C35 120.2(5) . .
O6 C40 C39 121.4(6) . .
C35 C40 C39 118.3(5) . .
C42 C41 C37 122.3(5) . .
C42 C41 C46 117.9(6) . .
C46 C41 C37 119.8(6) . .
C41 C42 H42 119.2 . .
C43 C42 C41 121.6(7) . .
C43 C42 H42 119.2 . .
C42 C43 H43 120.0 . .
C44 C43 C42 119.9(8) . .
C44 C43 H43 120.0 . .
C43 C44 H44 120.1 . .
C45 C44 C43 119.8(7) . .
C45 C44 H44 120.1 . .
C44 C45 H45 119.8 . .
C44 C45 C46 120.5(7) . .
C46 C45 H45 119.8 . .
C41 C46 H46 119.9 . .
C45 C46 C41 120.3(7) . .
C45 C46 H46 119.9 . .
O7 C47 N3 124.5(7) . .
O7 C47 H47 117.7 . .
N3 C47 H47 117.7 . .
N3 C49 H49A 109.5 . .
N3 C49 H49B 109.5 . .
N3 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O8 C50 N4 126.4(7) . .
O8 C50 H50 116.8 . .
N4 C50 H50 116.8 . .
N4 C51 H51A 109.5 . .
N4 C51 H51B 109.5 . .
N4 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N4 C52 H52A 109.5 . .
N4 C52 H52B 109.5 . .
N4 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O9 C53 N5 122.8(5) . .
O9 C53 H53 118.6 . .
N5 C53 H53 118.6 . .
N5 C54 H54A 109.5 . .
N5 C54 H54B 109.5 . .
N5 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N5 C55 H55A 109.5 . .
N5 C55 H55B 109.5 . .
N5 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O10 C56 N6 125.2(9) . .
O10 C56 H56 117.4 . .
N6 C56 H56 117.4 . .
N6 C57 H57A 109.5 . .
N6 C57 H57B 109.5 . .
N6 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N6 C58 H58A 109.5 . .
N6 C58 H58B 109.5 . .
N6 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O11 C59 N7 124.4(10) . .
O11 C59 H59 117.8 . .
N7 C59 H59 117.8 . .
N7 C60 H60A 109.5 . .
N7 C60 H60B 109.5 . .
N7 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N7 C61 H61A 109.5 . .
N7 C61 H61B 109.5 . .
N7 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
H33C_b C33A_b H33D_b 120.0 . .
C32A_b C33A_b H33C_b 120.0 . .
C32A_b C33A_b H33D_b 120.0 . .
C33A_b C32A_b H32A_b 116.8 . .
C33A_b C32A_b C31A_b 126(2) . .
C31A_b C32A_b H32A_b 116.8 . .
C27 C31A_b H31C_b 108.7 . .
C27 C31A_b H31D_b 108.7 . .
C32A_b C31A_b C27 114.3(16) . .
C32A_b C31A_b H31C_b 108.7 . .
C32A_b C31A_b H31D_b 108.7 . .
H31C_b C31A_b H31D_b 107.6 . .
O12 Cl1 O14 98.5(7) . .
O13 Cl1 O12 118.2(11) . .
O13 Cl1 O14 100.9(7) . .
O15 Cl1 O12 106.6(11) . .
O15 Cl1 O13 114.5(8) . .
O15 Cl1 O14 117.5(14) . .
N3 C48 H48A 109.5 . .
N3 C48 H48B 109.5 . .
N3 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.566(4) .
Dy1 O2 2.293(5) .
Dy1 O3 2.369(3) .
Dy1 O5 2.163(4) .
Dy1 O6 2.420(3) .
Dy1 O7 2.392(4) .
Dy1 O8 2.389(4) .
Dy1 N2 2.456(5) .
Ni1 O2 2.034(3) .
Ni1 O3 2.065(4) 2_566
Ni1 O6 2.080(4) .
Ni1 O6 2.129(3) 2_566
Ni1 O9 2.053(4) .
Ni1 N1 2.003(5) .
O1 C1 1.450(6) .
O1 C2 1.360(8) .
O2 C7 1.338(7) .
O3 Ni1 2.065(4) 2_566
O3 C17 1.350(6) 2_566
O4 C24 1.417(7) .
O4 C25 1.379(8) .
O5 C30 1.332(8) .
O6 Ni1 2.129(3) 2_566
O6 C40 1.364(7) .
O7 C47 1.206(8) .
O8 C50 1.225(9) .
O9 C53 1.240(7) .
O10 C56 1.226(13) .
O11 C59 1.258(13) .
N1 C11 1.285(7) .
N1 C12 1.425(6) .
N2 C34 1.300(9) .
N2 C35 1.438(6) .
N3 C47 1.328(8) .
N3 C49 1.393(10) .
N3 C48 1.415(10) .
N4 C50 1.310(9) .
N4 C51 1.450(8) .
N4 C52 1.464(11) .
N5 C53 1.328(7) .
N5 C54 1.447(8) .
N5 C55 1.452(8) .
N6 C56 1.349(13) .
N6 C57 1.446(10) .
N6 C58 1.449(16) .
N7 C59 1.303(10) .
N7 C60 1.445(13) .
N7 C61 1.400(15) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.386(9) .
C2 C7 1.427(7) .
C3 H3 0.9500 .
C3 C4 1.368(10) .
C4 C5 1.401(7) .
C4 C8 1.517(9) .
C5 H5 0.9500 .
C5 C6 1.414(9) .
C6 C7 1.395(10) .
C6 C11 1.454(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.503(7) .
C9 H9 0.9500 .
C9 C10 1.285(8) .
C10 H10A 0.9500 .
C10 H10B 0.9500 .
C11 H11 0.9500 .
C12 C13 1.397(8) .
C12 C17 1.401(8) .
C13 H13 0.9500 .
C13 C14 1.375(7) .
C14 C15 1.397(8) .
C14 C18 1.482(8) .
C15 H15 0.9500 .
C15 C16 1.374(8) .
C16 H16 0.9500 .
C16 C17 1.405(7) .
C17 O3 1.350(6) 2_566
C18 C19 1.377(11) .
C18 C23 1.397(8) .
C19 H19 0.9500 .
C19 C20 1.400(9) .
C20 H20 0.9500 .
C20 C21 1.361(11) .
C21 H21 0.9500 .
C21 C22 1.378(14) .
C22 H22 0.9500 .
C22 C23 1.391(9) .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.371(10) .
C25 C30 1.429(8) .
C26 H26 0.9500 .
C26 C27 1.393(10) .
C27 C28 1.372(9) .
C27 C31_a 1.512(13) .
C27 C31A_b 1.530(13) .
C28 H28 0.9500 .
C28 C29 1.396(10) .
C29 C30 1.408(9) .
C29 C34 1.443(8) .
C31_a H31A_a 0.9900 .
C31_a H31B_a 0.9900 .
C31_a C32_a 1.460(18) .
C32_a H32_a 0.9500 .
C32_a C33_a 1.312(12) .
C33_a H33A_a 0.9500 .
C33_a H33B_a 0.9500 .
C34 H34 0.9500 .
C35 C36 1.413(9) .
C35 C40 1.391(10) .
C36 H36 0.9500 .
C36 C37 1.391(7) .
C37 C38 1.383(10) .
C37 C41 1.475(9) .
C38 H38 0.9500 .
C38 C39 1.397(9) .
C39 H39 0.9500 .
C39 C40 1.396(7) .
C41 C42 1.389(11) .
C41 C46 1.411(7) .
C42 H42 0.9500 .
C42 C43 1.388(12) .
C43 H43 0.9500 .
C43 C44 1.387(10) .
C44 H44 0.9500 .
C44 C45 1.382(12) .
C45 H45 0.9500 .
C45 C46 1.396(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C33A_b H33C_b 0.9500 .
C33A_b H33D_b 0.9500 .
C33A_b C32A_b 1.334(16) .
C32A_b H32A_b 0.9500 .
C32A_b C31A_b 1.496(18) .
C31A_b H31C_b 0.9900 .
C31A_b H31D_b 0.9900 .
Cl1 O12 1.400(10) .
Cl1 O13 1.369(10) .
Cl1 O14 1.436(9) .
Cl1 O15 1.289(15) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Dy1 O1 C2 C3 -173.3(4) . .
Dy1 O1 C2 C7 11.8(6) . .
Dy1 O2 C7 C2 -7.9(6) . .
Dy1 O2 C7 C6 173.9(4) . .
Dy1 O5 C30 C25 -160.6(5) . .
Dy1 O5 C30 C29 18.1(10) . .
Dy1 O6 C40 C35 31.4(5) . .
Dy1 O6 C40 C39 -149.5(4) . .
Dy1 O7 C47 N3 -167.7(6) . .
Dy1 O8 C50 N4 159.3(5) . .
Dy1 N2 C34 C29 -6.4(10) . .
Dy1 N2 C35 C36 151.7(4) . .
Dy1 N2 C35 C40 -22.5(5) . .
Ni1 O2 C7 C2 154.2(3) . .
Ni1 O2 C7 C6 -24.1(6) . .
Ni1 O6 C40 C35 156.2(3) . .
Ni1 O6 C40 C35 -83.1(5) 2_566 .
Ni1 O6 C40 C39 -24.7(6) . .
Ni1 O6 C40 C39 96.0(4) 2_566 .
Ni1 O9 C53 N5 -170.5(5) . .
Ni1 N1 C11 C6 2.0(8) . .
Ni1 N1 C12 C13 -161.1(6) . .
Ni1 N1 C12 C17 16.6(6) . .
O1 C2 C3 C4 -175.3(5) . .
O1 C2 C7 O2 -3.8(7) . .
O1 C2 C7 C6 174.5(5) . .
O4 C25 C26 C27 179.9(7) . .
O4 C25 C30 O5 -1.7(9) . .
O4 C25 C30 C29 179.5(6) . .
N1 C12 C13 C14 175.2(6) . .
N1 C12 C17 O3 4.4(8) . 2_566
N1 C12 C17 C16 -176.3(5) . .
N2 C35 C36 C37 -174.3(4) . .
N2 C35 C40 O6 -5.7(6) . .
N2 C35 C40 C39 175.1(4) . .
C1 O1 C2 C3 -13.5(8) . .
C1 O1 C2 C7 171.6(5) . .
C2 C3 C4 C5 1.9(9) . .
C2 C3 C4 C8 177.6(5) . .
C3 C2 C7 O2 -179.0(5) . .
C3 C2 C7 C6 -0.6(7) . .
C3 C4 C5 C6 -1.8(8) . .
C3 C4 C8 C9 -40.2(9) . .
C4 C5 C6 C7 0.4(8) . .
C4 C5 C6 C11 177.1(5) . .
C4 C8 C9 C10 111.5(8) . .
C5 C4 C8 C9 135.4(6) . .
C5 C6 C7 O2 179.0(5) . .
C5 C6 C7 C2 0.7(8) . .
C5 C6 C11 N1 -166.7(5) . .
C7 C2 C3 C4 -0.8(8) . .
C7 C6 C11 N1 9.8(9) . .
C8 C4 C5 C6 -177.6(5) . .
C11 N1 C12 C13 18.1(9) . .
C11 N1 C12 C17 -164.1(6) . .
C11 C6 C7 O2 2.6(8) . .
C11 C6 C7 C2 -175.6(5) . .
C12 N1 C11 C6 -177.1(5) . .
C12 C13 C14 C15 1.8(9) . .
C12 C13 C14 C18 -178.3(7) . .
C13 C12 C17 O3 -177.7(6) . 2_566
C13 C12 C17 C16 1.6(9) . .
C13 C14 C15 C16 -0.4(10) . .
C13 C14 C18 C19 -33.4(11) . .
C13 C14 C18 C23 142.7(7) . .
C14 C15 C16 C17 -0.4(11) . .
C14 C18 C19 C20 175.4(8) . .
C14 C18 C23 C22 -176.1(7) . .
C15 C14 C18 C19 146.4(8) . .
C15 C14 C18 C23 -37.5(10) . .
C15 C16 C17 O3 179.2(6) . 2_566
C15 C16 C17 C12 -0.2(9) . .
C17 C12 C13 C14 -2.5(10) . .
C18 C14 C15 C16 179.7(7) . .
C18 C19 C20 C21 1.1(15) . .
C19 C18 C23 C22 0.1(12) . .
C19 C20 C21 C22 -1.0(16) . .
C20 C21 C22 C23 0.3(15) . .
C21 C22 C23 C18 0.1(13) . .
C23 C18 C19 C20 -0.7(13) . .
C24 O4 C25 C26 4.8(10) . .
C24 O4 C25 C30 -177.0(6) . .
C25 C26 C27 C28 0.1(11) . .
C25 C26 C27 C31_a -175.4(15) . .
C25 C26 C27 C31A_b 175.7(14) . .
C26 C25 C30 O5 176.6(7) . .
C26 C25 C30 C29 -2.2(10) . .
C26 C27 C28 C29 -1.7(11) . .
C26 C27 C31_a C32_a -124(2) . .
C26 C27 C31A_b C32A_b -108(2) . .
C27 C28 C29 C30 1.3(11) . .
C27 C28 C29 C34 -177.7(7) . .
C27 C31_a C32_a C33_a -132(3) . .
C28 C27 C31_a C32_a 60(3) . .
C28 C27 C31A_b C32A_b 68(3) . .
C28 C29 C30 O5 -178.0(7) . .
C28 C29 C30 C25 0.7(10) . .
C28 C29 C34 N2 174.4(7) . .
C30 C25 C26 C27 1.8(12) . .
C30 C29 C34 N2 -4.6(10) . .
C31_a C27 C28 C29 173.6(14) . .
C31_a C27 C31A_b C32A_b 172(24) . .
C34 N2 C35 C36 -30.3(8) . .
C34 N2 C35 C40 155.6(5) . .
C34 C29 C30 O5 0.9(10) . .
C34 C29 C30 C25 179.6(6) . .
C35 N2 C34 C29 176.0(6) . .
C35 C36 C37 C38 -1.0(7) . .
C35 C36 C37 C41 178.2(5) . .
C36 C35 C40 O6 -179.9(4) . .
C36 C35 C40 C39 0.9(7) . .
C36 C37 C38 C39 1.8(7) . .
C36 C37 C41 C42 34.2(9) . .
C36 C37 C41 C46 -146.0(6) . .
C37 C38 C39 C40 -1.2(7) . .
C37 C41 C42 C43 178.5(7) . .
C37 C41 C46 C45 -178.1(6) . .
C38 C37 C41 C42 -146.6(6) . .
C38 C37 C41 C46 33.2(8) . .
C38 C39 C40 O6 -179.4(4) . .
C38 C39 C40 C35 -0.2(7) . .
C40 C35 C36 C37 -0.3(7) . .
C41 C37 C38 C39 -177.4(5) . .
C41 C42 C43 C44 -0.3(13) . .
C42 C41 C46 C45 1.8(10) . .
C42 C43 C44 C45 1.5(13) . .
C43 C44 C45 C46 -1.0(12) . .
C44 C45 C46 C41 -0.6(11) . .
C46 C41 C42 C43 -1.4(11) . .
C49 N3 C47 O7 -179.2(9) . .
C51 N4 C50 O8 -1.1(13) . .
C52 N4 C50 O8 -179.4(8) . .
C54 N5 C53 O9 -177.0(7) . .
C55 N5 C53 O9 4.6(12) . .
C57 N6 C56 O10 0.9(15) . .
C58 N6 C56 O10 179.7(11) . .
C60 N7 C59 O11 6.9(17) . .
C61 N7 C59 O11 -175.6(14) . .
C33A_b C32A_b C31A_b C27 -124(3) . .
C31A_b C27 C28 C29 -177.3(14) . .
C31A_b C27 C31_a C32_a -20(19) . .
C48 N3 C47 O7 -2.3(15) . .
